[(3-ethyl-1,2-oxazol-5-yl)methyl]({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 421083
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCc1onc(c1)CC)c1oc(cc1)C
• Canonical SMILES: CCc1noc(c1)CNCc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C21H21FN4O2/c1-3-17-10-19(28-25-17)12-23-11-15-13-26(18-6-4-5-16(22)9-18)24-21(15)20-8-7-14(2)27-20/h4-10,13,23H,3,11-12H2,1-2H3
• InChIKey: RWARYCJGQSPIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl]({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl]({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(3-ethyl-5-isoxazolyl)-N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• LogD (pH = 7.4): 3.6084268
• Log P: 3.8939245
• 摩尔折射率: 105.3394 cm^3
• 极化性: 41.02871 Å^3
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0372608

Provided by Chembridge

• Log P: 3.53
• LOG S: -6.11
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1